Information card for entry 1516323

Structure parameters

• Formula: C22 H17 B F2 O3
• Calculated formula: C22 H17 B F2 O3
• SMILES: [O]1=C(/C=C/C=C/c2ccc(OC)cc2)c2c(O[B]1(F)F)c1c(cccc1)cc2
• Title of publication: NIR Emission in Borondifluoride Complexes of 2′-Hydroxychalcone Derivatives Containing an Acetonaphthone Ring
• Authors of publication: D’Aléo, Anthony; Heresanu, Vasile; Giorgi, Michel; Le Guennic, Boris; Jacquemin, Denis; Fages, Frédéric
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 22
• Pages of publication: 11906
• a: 7.0724 ± 0.0002 Å
• b: 13.4708 ± 0.0003 Å
• c: 18.7873 ± 0.0006 Å
• α: 90°
• β: 92.283 ± 0.001°
• γ: 90°
• Cell volume: 1788.46 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1104
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No